Molecule

ID:39673

General Information
Structure
Molecular Formula
C₁₁H₆FNO₅S
Molecular Mass
283.2324432
Exact Mass
282.99507152
Charge
0
InChI
InChI=1S/C11H6FNO5S/c12-7-5-6(13(16)17)1-2-8(7)18-9-3-4-19-10(9)11(14)15/h1-5H,(H,14,15)
InChIKey
GTQVOWVUQDYRNA-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(ccc1Oc1ccsc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
c1(c(Oc2c(cc(cc2)[N+](=O)[O-])F)ccs1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0578723
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6726788
LogD (pH = 7.4)
0.0017425421
Log P
3.1266835
Molar Refractivity
63.986
Polarizability
23.51818
Polar Surface Area
92.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation